1. Barcelona Supercomputing Center

Browsing by Subject energy decomposition analysis

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Showing results 1 to 20 of 129  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-20231-B10Br9(CO)_(-)_Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-23530.8209178; Eh
thumbnail.jpeg13-Jul-20231-B10Br9(CO)_to_2-B10Br9(CO)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYPDEF2QZVPP-23530.7725527; Eh
thumbnail.jpeg13-Jul-20231-B10Br9(H2O)_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-23493.9091846; Eh
thumbnail.jpeg13-Jul-20231-B10Br9(OC)_(-)Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-23530.7498709; Eh
thumbnail.jpeg13-Jul-20231-B10Br9_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-23417.3352285; Eh
thumbnail.jpeg13-Jul-20231-B10Br9_to_2-B10Br9Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization TSRB3LYPDEF2QZVPP-23417.3234473; Eh
thumbnail.jpeg13-Jul-20231-B10Br9_to_2-B10Br9_(Br)Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization TSRB3LYPDEF2QZVPP-23417.3308180; Eh
thumbnail.jpeg13-Jul-20231-B10Br9Ar_(-)Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-23944.9219024; Eh
thumbnail.jpeg13-Jul-20231-B10Br9He_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-23420.2541243; Eh
thumbnail.jpeg13-Jul-20231-B10Br9Kr_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-26171.2060116; Eh
thumbnail.jpeg13-Jul-20231-B10Br9N2_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-23526.9946113; Eh
thumbnail.jpeg13-Jul-20231-B10Br9N2_to_2-B10Br9N2Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization TSRB3LYPDEF2QZVPP-23526.9468607; Eh
thumbnail.jpeg13-Jul-20231-B10Br9Ne_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-23546.3181493; Eh
thumbnail.jpeg13-Jul-20231-B10Br9Xe_(-)Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-23746.8396967; Eh
thumbnail.jpeg13-Jul-20231-B10Cl9(CO)_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-4504.88739204; Eh
thumbnail.jpeg13-Jul-20231-B10Cl9(CO)_to_2-B10Cl9(CO)Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization TSRB3LYPDEF2QZVPP-4504.83780583; Eh
thumbnail.jpeg13-Jul-20231-B10Cl9(H2O)_(-)Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-4467.96723825; Eh
thumbnail.jpeg13-Jul-20231-B10Cl9(OC)_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-4504.81241616; Eh
thumbnail.jpeg13-Jul-20231-B10Cl9_(-)Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2QZVPP-4391.39736558; Eh
thumbnail.jpeg13-Jul-20231-B10Cl9_to_2-B10Cl9_Kawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYPDEF2QZVPP-4391.39150089; Eh
Showing results 1 to 20 of 129  next >